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Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Authors

  • Roberto Rivelino

    Corresponding author
    1. Instituto de Física, Universidade Federal da Bahia, 40210-340 Salvador, BA, Brazil
    • Instituto de Física, Universidade Federal da Bahia, 40210-340 Salvador, BA, Brazil
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  • This work is dedicated to Professor Sylvio Canuto, on the occasion of his 60th birthday. Present results are fruit of several studies that we have mostly done during my doctoral studies at University of São Paulo. I am deeply indebted for his encouragement, guidance, and for the example of scientific rigor and enthusiasm.

Abstract

This article discusses some methodological aspects and applications of hydrogen bonding interactions in molecular aggregates, as well as in liquids, that have currently been considered in the literature. First, the concept of a hydrogen bond is revisited from the classic picture of a H-bonded pair of molecules. Second, an analysis of the interaction energy into various physically meaningful terms is presented within the quantum mechanical scope and applied for different H-bonded complexes. Third, cooperative effects are quantitatively considered in terms of electronic redistribution upon complexation. Fourth, some results are reviewed and new insights into the fundamental nature of the hydrogen bonding interaction are reported. Finally, the fundamental forces responsible for the formation of hydrogen bonds in condensed phase are examined by means of atomistic simulations based on classical force fields. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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